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All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-5183.829575
Energy at 298.15K 
HF Energy-5183.229778
Nuclear repulsion energy335.552320
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3241 3119        
A' 621 598        
A' 466 449        
A' 184 177        
A" 1211 1165        
A" 764 735        

Unscaled Zero Point Vibrational Energy (zpe) 3243.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3121.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/TZVP
ABC
1.26487 0.04044 0.03922

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.837 0.000
H2 -0.501 1.791 0.000
Br3 0.007 -0.097 1.625
Br4 0.007 -0.097 -1.625

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08061.87451.8745
H21.08062.54262.5426
Br31.87452.54263.2497
Br41.87452.54263.2497

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 116.119 H2 C1 Br4 116.119
Br3 C1 Br4 120.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability